(8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-3-[5-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3-dihydroindolizin-5-one

C24H19ClF2N8O2 — CID 169058455

About (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-3-[5-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3-dihydroindolizin-5-one

(8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-3-[5-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3-dihydroindolizin-5-one (PubChem CID 169058455) has the molecular formula C24H19ClF2N8O2 and a molecular weight of 529.95 g/mol. Its IUPAC name is (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-3-[5-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3-dihydroindolizin-5-one.

Molecular Properties

• Compound Name: (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-3-[5-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3-dihydroindolizin-5-one
• PubChem CID: 169058455
• Molecular Formula: C24H19ClF2N8O2
• Molecular Weight: 529.95 g/mol
• Exact Mass: 529.16
• IUPAC Name: (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-3-[5-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3-dihydroindolizin-5-one
• SMILES: [2H]C1([2H])CC(c2ncc(-c3ccnc(CO)c3F)[nH]2)N2C(=O)C=C(c3c(-n4cnnn4)ccc(Cl)c3F)C([2H])([2H])[C@]21[2H]
• InChI: InChI=1S/C24H19ClF2N8O2/c25-15-2-4-18(34-11-30-32-33-34)21(23(15)27)12-7-13-1-3-19(35(13)20(37)8-12)24-29-9-16(31-24)14-5-6-28-17(10-36)22(14)26/h2,4-6,8-9,11,13,19,36H,1,3,7,10H2,(H,29,31)/t13-,19?/m1/s1/i1D2,7D2,13D
• InChIKey: VLHZNIDQBGKPGY-HUOQUGBASA-N
• XLogP: 3.39
• TPSA: 125.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.95
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-3-[5-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3-dihydroindolizin-5-one?

The IUPAC name of (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-3-[5-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3-dihydroindolizin-5-one (CID 169058455) is (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-3-[5-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3-dihydroindolizin-5-one.

What is the SMILES notation for (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-3-[5-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3-dihydroindolizin-5-one?

The canonical SMILES for (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-3-[5-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3-dihydroindolizin-5-one is [2H]C1([2H])CC(c2ncc(-c3ccnc(CO)c3F)[nH]2)N2C(=O)C=C(c3c(-n4cnnn4)ccc(Cl)c3F)C([2H])([2H])[C@]21[2H].

What is the InChIKey of (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-3-[5-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3-dihydroindolizin-5-one?

The InChIKey is VLHZNIDQBGKPGY-HUOQUGBASA-N. The full InChI is InChI=1S/C24H19ClF2N8O2/c25-15-2-4-18(34-11-30-32-33-34)21(23(15)27)12-7-13-1-3-19(35(13)20(37)8-12)24-29-9-16(31-24)14-5-6-28-17(10-36)22(14)26/h2,4-6,8-9,11,13,19,36H,1,3,7,10H2,(H,29,31)/t13-,19?/m1/s1/i1D2,7D2,13D.

What are the key properties of (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-3-[5-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3-dihydroindolizin-5-one?

(8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-3-[5-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3-dihydroindolizin-5-one has a molecular weight of 529.95 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1,1,8,8,8a-pentadeuterio-3-[5-[3-fluoro-2-(hydroxymethyl)-4-pyridinyl]-1H-imidazol-2-yl]-2,3-dihydroindolizin-5-one is sourced from PubChem (CID 169058455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).